2-[(3S)-6-[[(1R)-4-[2-cyano-4-(4-hydroxy-4-methylpentyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C32H32FNO6 — CID 86722197

About 2-[(3S)-6-[[(1R)-4-[2-cyano-4-(4-hydroxy-4-methylpentyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[(1R)-4-[2-cyano-4-(4-hydroxy-4-methylpentyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 86722197) has the molecular formula C32H32FNO6 and a molecular weight of 545.61 g/mol. Its IUPAC name is 2-[(3S)-6-[[(1R)-4-[2-cyano-4-(4-hydroxy-4-methylpentyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-6-[[(1R)-4-[2-cyano-4-(4-hydroxy-4-methylpentyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 86722197
• Molecular Formula: C32H32FNO6
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.22
• IUPAC Name: 2-[(3S)-6-[[(1R)-4-[2-cyano-4-(4-hydroxy-4-methylpentyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: CC(C)(O)CCCc1ccc(Oc2ccc(F)c3c2CC[C@H]3Oc2ccc3c(c2)OC[C@H]3CC(=O)O)c(C#N)c1
• InChI: InChI=1S/C32H32FNO6/c1-32(2,37)13-3-4-19-5-10-26(20(14-19)17-34)40-27-12-9-25(33)31-24(27)8-11-28(31)39-22-6-7-23-21(15-30(35)36)18-38-29(23)16-22/h5-7,9-10,12,14,16,21,28,37H,3-4,8,11,13,15,18H2,1-2H3,(H,35,36)/t21-,28-/m1/s1
• InChIKey: OVYCCVRANDEMOG-LYZGTLIUSA-N
• XLogP: 6.60
• TPSA: 109.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[(1R)-4-[2-cyano-4-(4-hydroxy-4-methylpentyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The IUPAC name of 2-[(3S)-6-[[(1R)-4-[2-cyano-4-(4-hydroxy-4-methylpentyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 86722197) is 2-[(3S)-6-[[(1R)-4-[2-cyano-4-(4-hydroxy-4-methylpentyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S)-6-[[(1R)-4-[2-cyano-4-(4-hydroxy-4-methylpentyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The canonical SMILES for 2-[(3S)-6-[[(1R)-4-[2-cyano-4-(4-hydroxy-4-methylpentyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is CC(C)(O)CCCc1ccc(Oc2ccc(F)c3c2CC[C@H]3Oc2ccc3c(c2)OC[C@H]3CC(=O)O)c(C#N)c1.

What is the InChIKey of 2-[(3S)-6-[[(1R)-4-[2-cyano-4-(4-hydroxy-4-methylpentyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The InChIKey is OVYCCVRANDEMOG-LYZGTLIUSA-N. The full InChI is InChI=1S/C32H32FNO6/c1-32(2,37)13-3-4-19-5-10-26(20(14-19)17-34)40-27-12-9-25(33)31-24(27)8-11-28(31)39-22-6-7-23-21(15-30(35)36)18-38-29(23)16-22/h5-7,9-10,12,14,16,21,28,37H,3-4,8,11,13,15,18H2,1-2H3,(H,35,36)/t21-,28-/m1/s1.

What are the key properties of 2-[(3S)-6-[[(1R)-4-[2-cyano-4-(4-hydroxy-4-methylpentyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

2-[(3S)-6-[[(1R)-4-[2-cyano-4-(4-hydroxy-4-methylpentyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 545.61 g/mol, XLogP of 6.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-6-[[(1R)-4-[2-cyano-4-(4-hydroxy-4-methylpentyl)phenoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 86722197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).